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1-(2-Pyridinyl)-2,4(1H,3H)-pyrimidinedione

E3L028772
Internal ID: BDB028772
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028772/BDB028772.sdf
Basic Properties
Compound ID
E3L028772
Internal ID
BDB028772
Molecular formula
C9H7N3O2
Molecular weight
189.174000
Exact mass
189.053826
XLogP
-0.0792
TPSA
67.7500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LETFJGWPEKJBHS-UHFFFAOYSA-N
SMILES
O=c1ccn(-c2ccccn2)c(=O)[nH]1
Aliases
BDBM581737 (preferred) 1-(2-Pyridinyl)-2,4(1H,3H)-pyrimidinedione (source_name) BDBM581737 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM581737 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581737 Open - 10.7270/Q24B3549
PubChem CID70245236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccn(-c2ccccn2)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028772/BDB028772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028772/BDB028772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028772/BDB028772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028772/BDB028772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028772/BDB028772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581737 IC50 >100000 nM Low DOI: 10.7270/Q24B3549 1